metabolite

Showing entry for 3-hydroxycitronelic acid

Identification

PhytoHub ID
PHUB001819
Name
3-hydroxycitronelic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
186.251
Monoisotopic Mass
186.12559444
Chemical Formula
C10H18O3
IUPAC Name
3-hydroxy-3,7-dimethyloct-6-enoic acid
InChI Key
BGEHAKLYDDCRJH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O3/c1-8(2)5-4-6-10(3,13)7-9(11)12/h5,13H,4,6-7H2,1-3H3,(H,11,12)
SMILES
CC(C)=CCCC(C)(O)CC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.60e+00 g/l
LogS (ALOGPS)
-1.61
LogP (ALOGPS)
1.33
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
57.53
Refractivity
51.8279
Polarizability
20.98534575776199
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.8945789827321233
pKa (strongest acidic)
4.884770881781003
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
GeraniolTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GeraniolGrapeFruit, Berries PublicationsShow
GeraniolGrape wineBeverages, Alcoholic PublicationsShow
GeraniolLicheeFruit, Tropical fruits PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Geraniol 3-hydroxycitronelic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H18O3186.12559444

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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